CID 2737779

2-chloro-6-phenoxybenzonitrile

Structural Information

Molecular Formula

C₁₃H₈ClNO

SMILES

C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)C#N

InChI

InChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H

InChIKey

XQEBKWUAXCHXRY-UHFFFAOYSA-N

Compound name

2-chloro-6-phenoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 229.02943 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.03671	148.2
[M+Na]+	252.01865	164.1
[M+NH4]+	247.06325	154.7
[M+K]+	267.99259	152.2
[M-H]-	228.02215	146.1
[M+Na-2H]-	250.00410	156.0
[M]+	229.02888	149.6
[M]-	229.02998	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe